Crystal structure of propio­nitrile (CH3CH2CN) determined using synchrotron powder X-ray diffraction

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dc.contributor.authorBrand, HEAen_AU
dc.contributor.authorGu, QFen_AU
dc.contributor.authorKimpton, JAen_AU
dc.contributor.authorAuchettl, Ren_AU
dc.contributor.authorEnnis, Cen_AU
dc.date.accessioned2021-11-12T03:37:05Zen_AU
dc.date.available2021-11-12T03:37:05Zen_AU
dc.date.issued2020-01en_AU
dc.date.statistics2021-11-02en_AU
dc.description.abstractThe structure and thermal expansion of the astronomical molecule propio­nitrile have been determined from 100 to 150 K using synchrotron powder X-ray diffraction. This temperature range correlates with the conditions of Titan's lower stratosphere, and near surface, where propio­nitrile is thought to accumulate and condense into pure and mixed-nitrile phases. Propio­nitrile was determined to crystallize in space group, Pnma (No. 62), with unit cell a = 7.56183 (16) Å, b = 6.59134 (14) Å, c = 7.23629 (14), volume = 360.675 (13) Å3 at 100 K. The thermal expansion was found to be highly anisotropic with an eightfold increase in expansion between the c and b axes. These data will prove crucial in the computational modelling of propio­nitrile–ice systems in outer Solar System environments, allowing us to simulate and assign vibrational peaks in the infrared spectra for future use in planetary astronomy. © 2020 International Union of Crystallographyen_AU
dc.description.sponsorshipThis work was carried out on the powder diffraction beamline at the Australian Synchrotron; supported by Australian Research Council via the Discover Early Career Research Award (DE150100301). RA was supported by an Australian Government Research Training Program (RTP) Scholarship. RA also thanks the Australian Institute of Nuclear Science and Engineering (AINSE) for their financial support under the AINSE Postgraduate Research Award (PGRA) scheme to enable this worken_AU
dc.identifier.citationBrand, H. E. A, Gu, Q., Kimpton, J. A., Auchettl, R.& Ennis, C.(2020). Crystal structure of propionitrile (CH3CH2CN) determined using synchrotron powder X-ray diffraction. Journal of Synchrotron Radiation, 27, 212-216. doi:10.1107/S1600577519015911en_AU
dc.identifier.issn1600-5775en_AU
dc.identifier.journaltitleJournal of Synchrotron Radiationen_AU
dc.identifier.pagination212-216en_AU
dc.identifier.urihttps://doi.org/10.1107/S1600577519015911en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12234en_AU
dc.identifier.volume27en_AU
dc.language.isoenen_AU
dc.publisherInternational Union of Crystallographyen_AU
dc.subjectCrystal structureen_AU
dc.subjectSynchrotronsen_AU
dc.subjectX-ray diffractionen_AU
dc.subjectThermal expansionen_AU
dc.subjectIceen_AU
dc.subjectPlanetary atmospheresen_AU
dc.subjectSatellitesen_AU
dc.subjectNitrilesen_AU
dc.titleCrystal structure of propio­nitrile (CH3CH2CN) determined using synchrotron powder X-ray diffractionen_AU
dc.typeJournal Articleen_AU
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